3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile

C28H53N2O5PS — CID 71569373

IUPAC3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile
SMILESCCCCCCCCCCCCCCCCCCOC(COC)COP(=S)(OCCC#N)OCCC#N
InChIInChI=1S/C28H53N2O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(26-31-2)27-35-36(37,33-24-19-21-29)34-25-20-22-30/h28H,3-20,23-27H2,1-2H3
InChIKeyQYTBRCGRVLWPRU-UHFFFAOYSA-N
MW560.78 g/mol
LogP8.38
Rot. Bonds29

About 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile

3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile (PubChem CID 71569373) has the molecular formula C28H53N2O5PS and a molecular weight of 560.78 g/mol. Its IUPAC name is 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile
PubChem CID71569373
Molecular FormulaC28H53N2O5PS
Molecular Weight560.78 g/mol
Exact Mass560.34
IUPAC Name3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile
SMILESCCCCCCCCCCCCCCCCCCOC(COC)COP(=S)(OCCC#N)OCCC#N
InChIInChI=1S/C28H53N2O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(26-31-2)27-35-36(37,33-24-19-21-29)34-25-20-22-30/h28H,3-20,23-27H2,1-2H3
InChIKeyQYTBRCGRVLWPRU-UHFFFAOYSA-N
XLogP8.38
TPSA93.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium dihydroxy-(3-methoxy-2-octadecoxypropoxy)-sulfanylidene-λ5-phosphane
CID 71599960
(2-heptadecoxy-3-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane
CID 91900067
3-dihydroxyphosphinothioyloxy-2-octadecoxypropan-1-ol
CID 11532270
1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
CID 126614147
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
3-[6-aminohexoxy(methoxy)phosphinothioyl]oxypropanenitrile
CID 129027066
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
azane;tripentoxy(sulfanylidene)-λ5-phosphane
CID 88758051
6,6-didecoxyhexanenitrile
CID 164552451
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile?
The IUPAC name of 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile (CID 71569373) is 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile.
What is the SMILES notation for 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile?
The canonical SMILES for 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile is CCCCCCCCCCCCCCCCCCOC(COC)COP(=S)(OCCC#N)OCCC#N.
What is the InChIKey of 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile?
The InChIKey is QYTBRCGRVLWPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N2O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(26-31-2)27-35-36(37,33-24-19-21-29)34-25-20-22-30/h28H,3-20,23-27H2,1-2H3.
What are the key properties of 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile?
3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile has a molecular weight of 560.78 g/mol, XLogP of 8.38, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethoxy-(3-methoxy-2-octadecoxypropoxy)phosphinothioyl]oxypropanenitrile is sourced from PubChem (CID 71569373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).